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MMsINC code: MMs02253891

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

OC(=O)C1(CCCC1CCC)CC(=O)c1ccccc1

InChI:

InChI=1/C17H22O3/c1-2-7-14-10-6-11-17(14,16(19)20)12-15(18)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,19,20)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1495 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -4.32707	SlogP: 3.9306	Reactive groups: 0

Topological Properties
Globularity: 0.136807	Sterimol/B1: 2.29013	Sterimol/B2: 3.91576	Sterimol/B3: 4.495
Sterimol/B4: 6.17005	Sterimol/L: 15.6755

Surface and Volume Properties
Accessible surface: 520.542	Positive charged surface: 339.978	Negative charged surface: 180.564	Volume: 280.625
Hydrophobic surface: 418.353	Hydrophilic surface: 102.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02253892
NCID-ZINC01600818